# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CAU41
_database_code_depnum_ccdc_archive 'CCDC 1909174'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch' 'CAU Kiel'
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_CAU41               
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Structure determined from PXRD data.
;
_vrf_ATOM007_CAU41               
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure determined from PXRD data, isotropic refinement.
;
_vrf_GEOM001_CAU41               
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM002_CAU41               
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM003_CAU41               
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM006_CAU41               
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM007_CAU41               
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_PLAT029_CAU41               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: Structure determined from PXRD data, range given in manuscript.
;
_vrf_PLAT183_CAU41               
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT184_CAU41               
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT185_CAU41               
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT197_CAU41               
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT342_CAU41               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.10667 Ang.
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT880_CAU41               
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !
RESPONSE: Structure determined from PXRD data, plot given in manuscript.
;
_vrf_PLAT881_CAU41               
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT306_CAU41               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         G3 Check
RESPONSE: Structure determined from PXRD data, not H atoms present.
;
# Added during the CSD deposition process: Tuesday 09 April 2019 05:11 PM
# end Validation Reply Form

_chemical_name_mineral           CAU-41
_chemical_formula_sum            'C16 Ce6 O42.52'
_chemical_formula_weight         1713.20
_cell_length_a                   10.6027(3)
_cell_length_b                   12.6481(4)
_cell_length_c                   20.3238(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2725.50(13)
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   PNNM
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_Int_Tables_number      58
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z '
'-x+1/2, y+1/2, -z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'x, y, -z '
'-x, -y, -z '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ce1 Ce 4 0.5 0.5 0.1343(2) 1 0.50(13)
Ce2 Ce 4 0.3446(6) 0.3308(5) 0 1 0.50(13)
Ce3 Ce 4 0.6985(6) 0.3670(5) 0 1 0.50(13)
O1 O 8 0.338(3) 0.483(3) 0.0606(13) 1 0.50(13)
O2 O 8 0.519(4) 0.352(3) 0.0683(13) 1 0.50(13)
O3 O 4 0.916(5) 0.409(4) 0 1 0.50(13)
O4 O 4 0.132(5) 0.333(4) 0 1 0.50(13)
O5 O 8 0.652(4) 0.407(3) 0.191(2) 1 0.50(13)
O6 O 8 0.758(4) 0.339(3) 0.109(2) 1 0.50(13)
C1 C 8 0.734(7) 0.344(6) 0.170(4) 1 0.50(13)
C2 C 8 0.807(6) 0.274(4) 0.219(4) 1 0.50(13)
O7 O 8 0.387(4) 0.367(4) 0.186(2) 1 0.50(13)
O8 O 8 0.291(4) 0.285(3) 0.105(2) 1 0.50(13)
C3 C 8 0.308(6) 0.303(6) 0.167(4) 1 0.50(13)
C4 C 8 0.227(7) 0.244(5) 0.218(4) 1 0.50(13)
O9 O 4 0.707(4) 0.178(4) 0 1 0.50(13)
O10 O 4 0.372(5) 0.147(4) 0 1 0.50(13)
G1 O 8 0.557(5) 0.379(4) 0.4326(19) 0.91(5) 8.0(19)
G2 O 8 -0.066(8) 0.532(9) 0.112(4) 0.50(4) 8.0(19)
G3 O 4 0.5 1 0.189(3) 1.00(7) 8.0(19)
G4 O 8 0.134(5) 0.492(6) 0.583(3) 0.72(4) 8.0(19)


_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_refine_special_details          ', Structure determined from PXRD data.'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CAU44
_database_code_depnum_ccdc_archive 'CCDC 1909176'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch' 'CAU Kiel'
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_CAU44               
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Structure determined from PXRD data.
;
_vrf_ATOM007_CAU44               
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure determined from PXRD data, isotropic refinement.
;
_vrf_GEOM001_CAU44               
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM002_CAU44               
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM003_CAU44               
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM006_CAU44               
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM007_CAU44               
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_PLAT029_CAU44               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: Structure determined from PXRD data, range given in manuscript.
;
_vrf_PLAT183_CAU44               
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT184_CAU44               
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT185_CAU44               
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT197_CAU44               
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT342_CAU44               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.11 Ang.
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT880_CAU44               
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT881_CAU44               
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT306_CAU44               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         G3 Check
RESPONSE: Structure determined from PXRD data, no H atoms given.
;
# Added during the CSD deposition process: Tuesday 09 April 2019 05:11 PM
# end Validation Reply Form

_chemical_name_mineral           CAU-44
_chemical_formula_sum            'C32 Ce12 N2.48 O83.52'
_chemical_formula_weight         3436.82
_cell_length_a                   10.6094(3)
_cell_length_b                   12.5145(4)
_cell_length_c                   20.4034(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2708.99(14)
_cell_formula_units_Z            1
_symmetry_space_group_name_H-M   PNNM
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_Int_Tables_number      58
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z '
'-x+1/2, y+1/2, -z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'x, y, -z '
'-x, -y, -z '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ce1 Ce 4 0.5 0.5 0.1317(3) 1 0.50(11)
Ce2 Ce 4 0.3391(6) 0.3289(5) 0 1 0.50(11)
Ce3 Ce 4 0.6966(6) 0.3654(5) 0 1 0.50(11)
O1 O 8 0.323(4) 0.480(4) 0.0685(14) 1 0.50(11)
O2 O 8 0.520(4) 0.345(3) 0.0642(14) 1 0.50(11)
O3 O 4 0.916(7) 0.385(6) 0 1 0.50(11)
O4 O 4 0.122(7) 0.350(5) 0 1 0.50(11)
O5 O 8 0.656(4) 0.394(3) 0.185(2) 1 0.50(11)
O6 O 8 0.767(4) 0.325(3) 0.102(2) 1 0.50(11)
C1 C 8 0.738(7) 0.329(6) 0.163(4) 1 0.50(11)
C2 C 8 0.804(6) 0.252(5) 0.210(4) 1 0.50(11)
O7 O 8 0.411(3) 0.366(4) 0.1980(18) 1 0.50(11)
O8 O 8 0.321(4) 0.286(3) 0.113(2) 1 0.50(11)
C3 C 8 0.337(7) 0.295(6) 0.174(4) 1 0.50(11)
C4 C 8 0.267(7) 0.219(5) 0.220(4) 1 0.50(11)
O9 O 4 0.662(5) 0.184(4) 0 1 0.50(11)
O10 O 4 0.345(5) 0.138(4) 0 1 0.50(11)
N1 N 8 1.02(2) 0.386(13) 0.031(6) 0.31(2) 0.50(11)
O11 O 8 1.038(12) 0.448(9) 0.082(5) 0.31(2) 0.50(11)
G1 O 8 0.382(6) 0.474(8) 0.436(3) 0.63(4) 8(2)
G2 O 8 -0.067(9) 0.796(8) 0.096(4) 0.50(6) 8(2)
G3 O 4 0.5 1 0.211(3) 1.00(8) 8(2)
G4 O 8 0.068(7) 0.511(13) 0.590(3) 0.50(4) 8(2)


_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_refine_special_details          ', Structure determined from PXRD data.'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CeUiO66Asp
_database_code_depnum_ccdc_archive 'CCDC 1909175'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch' 'CAU Kiel'
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_CeUiO66Asp          
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Structure determined from PXRD data.
;
_vrf_ATOM007_CeUiO66Asp          
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure determined from PXRD data, isotropic refinement.
;
_vrf_GEOM001_CeUiO66Asp          
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM002_CeUiO66Asp          
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM003_CeUiO66Asp          
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM006_CeUiO66Asp          
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_GEOM007_CeUiO66Asp          
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure determined from PXRD data, no model given.
;
_vrf_PLAT029_CeUiO66Asp          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: Structure determined from PXRD data, range given in manuscript.
;
_vrf_PLAT183_CeUiO66Asp          
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT184_CeUiO66Asp          
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT185_CeUiO66Asp          
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT197_CeUiO66Asp          
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: Structure determined from PXRD data, cell not measured separately.
;
_vrf_PLAT342_CeUiO66Asp          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.1625 Ang.
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT880_CeUiO66Asp          
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT881_CeUiO66Asp          
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT242_CeUiO66Asp          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Ce1 Check
RESPONSE: Structure determined from PXRD data.
;
_vrf_PLAT306_CeUiO66Asp          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         G1 Check
RESPONSE: Structure determined from PXRD data, no H atoms given.
;
_vrf_PLAT306_CeUiO66Asp_2        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         G3 Check
RESPONSE: Structure determined from PXRD data, no H atoms given.
;
# Added during the CSD deposition process: Tuesday 09 April 2019 05:11 PM
# end Validation Reply Form

_chemical_name_mineral           Ce-UiO-66-Asp
_chemical_formula_sum            'C48 Ce12 N12 O102.20'
_chemical_formula_weight         4061.24
_cell_length_a                   18.65148(16)
_cell_length_b                   18.65148(16)
_cell_length_c                   18.65148(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6488.43(17)
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   PN-3:1
_symmetry_space_group_name_Hall  'P 2 2 3 -1n'
_symmetry_Int_Tables_number      201
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'-x+1/2, -y+1/2, -z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'-y, -z, x '
'-y, z, -x '
'-y+1/2, -z+1/2, -x+1/2 '
'-y+1/2, z+1/2, x+1/2 '
'-z, -x, y '
'-z, x, -y '
'-z+1/2, -x+1/2, -y+1/2 '
'-z+1/2, x+1/2, y+1/2 '
'z, -x, -y '
'z, x, y '
'z+1/2, -x+1/2, y+1/2 '
'z+1/2, x+1/2, -y+1/2 '
'y, -z, -x '
'y, z, x '
'y+1/2, -z+1/2, x+1/2 '
'y+1/2, z+1/2, -x+1/2 '
'x, -y, -z '
'-x, -y, z '
'x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ce1 Ce 24 0.39344(14) 0.2638(4) 0.2370(4) 1 0.80(9)
O1 O 8 0.331(4) 0.331(4) 0.331(4) 1 5.7(4)
O2 O 24 0.316(2) 0.336(2) 0.176(3) 1 5.7(4)
Ow1 O 24 0.5376(15) 0.270(3) 0.209(2) 1 5.7(4)
O3 O 24 0.437(4) 0.276(3) 0.117(5) 1 5.7(4)
O4 O 24 0.342(5) 0.277(3) 0.038(4) 1 5.7(4)
C1 C 24 0.410(9) 0.280(6) 0.055(10) 1 8.0(12)
C2 C 24 0.461(5) 0.290(4) -0.007(6) 1 8.0(12)
N2 N 24 0.433(6) 0.262(5) -0.077(7) 0.5 8.0(12)
O5 O 24 0.463(4) 0.264(3) 0.345(4) 1 5.7(4)
O6 O 24 0.385(6) 0.242(3) 0.437(4) 1 5.7(4)
C3 C 24 0.445(9) 0.253(6) 0.410(9) 1 8.0(12)
C4 C 24 0.509(6) 0.254(6) 0.460(5) 1 8.0(12)
N3 N 24 0.566(8) 0.303(6) 0.432(7) 0.5 8.0(12)
G1 O 8 0.067(3) 0.067(3) 0.067(3) 1.00(12) 8.0(16)
G2 O 24 0.1925(19) 0.1549(19) 0.734(3) 0.85(4) 8.0(16)
G3 O 24 0.9758(19) 0.565(2) 0.097(2) 1.00(5) 8.0(16)


_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_refine_special_details          ', Structure determined from PXRD data.'
